LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0 0 0) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309498 54.309498 54.309498) create_atoms CPU = 0.001 seconds Initial system volume: 160187.034626825 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_119167353542_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -34346.739 -34346.739 -34691.2 -34691.2 333.15 333.15 160187.03 160187.03 2296.8425 2296.8425 1000 -34001.992 -34001.992 -34353.258 -34353.258 339.73087 339.73087 161052.33 161052.33 204.37548 204.37548 Loop time of 9.71791 on 1 procs for 1000 steps with 8000 atoms Performance: 8.891 ns/day, 2.699 hours/ns, 102.903 timesteps/s, 823.222 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3899 | 9.3899 | 9.3899 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02976 | 0.02976 | 0.02976 | 0.0 | 0.31 Output | 0.00012063 | 0.00012063 | 0.00012063 | 0.0 | 0.00 Modify | 0.27369 | 0.27369 | 0.27369 | 0.0 | 2.82 Other | | 0.02447 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.810630146707, Press = 24.2984309859045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -34001.992 -34001.992 -34353.258 -34353.258 339.73087 339.73087 161052.33 161052.33 204.37548 204.37548 2000 -34009.497 -34009.497 -34337.354 -34337.354 317.09189 317.09189 161109.55 161109.55 -154.94252 -154.94252 Loop time of 9.7371 on 1 procs for 1000 steps with 8000 atoms Performance: 8.873 ns/day, 2.705 hours/ns, 102.700 timesteps/s, 821.600 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4102 | 9.4102 | 9.4102 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028794 | 0.028794 | 0.028794 | 0.0 | 0.30 Output | 7.3428e-05 | 7.3428e-05 | 7.3428e-05 | 0.0 | 0.00 Modify | 0.27516 | 0.27516 | 0.27516 | 0.0 | 2.83 Other | | 0.0229 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273122 ave 273122 max 273122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273122 Ave neighs/atom = 34.14025 Neighbor list builds = 0 Dangerous builds = 0 161097.412270031 LAMMPS calculation completed